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ACROSORGANICS-ZINC01698894

MMsINC code: MMs00011309

Type: Ionized
Formula: C₈H₇O₃-

SMILES:

Oc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9151 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.141 g/mol	logS: -1.41325	SlogP: 0.06412	Reactive groups: 0

Topological Properties
Globularity: 0.0478651	Sterimol/B1: 2.19396	Sterimol/B2: 2.75191	Sterimol/B3: 3.75187
Sterimol/B4: 5.74138	Sterimol/L: 8.79122

Surface and Volume Properties
Accessible surface: 312.426	Positive charged surface: 151.853	Negative charged surface: 160.573	Volume: 138.75
Hydrophobic surface: 193.014	Hydrophilic surface: 119.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00011308
ACROSORGANICS-ZINC01698894